Structure of PDB 7ucw Chain D Binding Site BS01

Receptor Information
>7ucw Chain D (length=279) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAPQSKFFQPVLKPMLPPDAFQGKVAFITGGGTGLGKAMTTFLSTLGAQ
CVIASRNIDVLKATAEEISSKTGNKVHAIRCDVRDPDMVHNTVLELIKVA
GHPDVVINNAAGNFISPSERLTPNGWKTITDIVLNGTAYVTLEIGKQLIK
AQKGAAFLAITTIYAESGSGFVMPSSSAKSGVEAMNKSLAAEWGRYGMRF
NIIQPGPIKTRFEKEMIDRIPCGRLGTMEELANLATFLCSDYASWINGAV
IRFDGGEEVFLSGEFNSLKKVTKEEWDII
Ligand information
Ligand ID25L
InChIInChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKeyRTAGLZBJCCVJET-UQTMIEBXSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[CH](O)[CH]3O
FormulaC30 H40 N15 O25 P5
Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;
2'-5'-oligoadenylate trimer
ChEMBLCHEMBL404038
DrugBank
ZINC
PDB chain7ucw Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ucw RNase L-activating 2'-5' oligoadenylates bind ABCF1, ABCF3 and Decr-1.
Resolution1.35 Å
Binding residue
(original residue number in PDB)
G66 T69 S90 R91 N92 D117 V118 A145 A146 I167
Binding residue
(residue number reindexed from 1)
G31 T34 S55 R56 N57 D82 V83 A110 A111 I132
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.1.124: 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing].
Gene Ontology
Molecular Function
GO:0008670 2,4-dienoyl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0070402 NADPH binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:1902494 catalytic complex

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:7ucw, PDBe:7ucw, PDBj:7ucw
PDBsum7ucw
PubMed37676257
UniProtQ9CQ62|DECR_MOUSE 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing], mitochondrial (Gene Name=Decr1)

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